GENERAL INFO
Title:
000059456
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37700
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 15 N 3 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1007.28218761
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.1708
-0.8374
-2.6052
8.6169
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.9863
-138.1536
-124.3076
27.0882
-2.3246
-6.7801
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1007.28218337
Eh
Zero-point correction
0.284116
Eh
Thermal correction to Energy
0.303161
Eh
Thermal correction to Enthalpy
0.304105
Eh
Thermal correction to Gibbs Free Energy
0.233139
Eh
Sum of electronic and zero-point Energies
-1006.998067
Eh
Sum of electronic and thermal Energies
-1006.979023
Eh
Sum of electronic and thermal Enthalpies
-1006.978078
Eh
Sum of electronic and thermal Free Energies
-1007.049044
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.5106
18.0788
28.8072
57.8560
63.7224
82.8610
119.4531
124.8017
137.0116
170.0490
174.7307
240.5498
242.5366
272.0464
296.7187
310.7025
325.5677
341.1826
379.8040
412.5644
414.4880
431.8417
443.5532
510.9745
528.5819
553.0794
574.9612
597.6305
630.8373
647.0511
661.1553
669.0270
686.4068
704.4737
729.4368
755.5789
772.3134
779.8743
807.1428
816.3080
835.4409
837.2639
848.1781
849.3546
901.9946
913.6610
920.3196
932.3322
945.1676
969.4962
970.8966
985.0074
1003.2537
1034.8578
1060.8319
1112.6805
1117.1082
1118.8201
1136.1226
1165.1352
1179.9677
1194.3808
1210.8178
1214.6675
1221.9796
1228.7053
1257.7449
1263.1189
1271.9909
1290.0656
1310.0561
1358.3605
1361.7568
1364.3710
1381.8356
1401.4281
1412.2896
1419.8482
1447.1500
1457.2739
1461.1356
1476.6579
1481.9548
1487.6765
1504.4953
1513.0222
1580.1306
1590.0077
1624.0328
1635.6827
2956.4783
2991.1416
2999.0356
3015.6619
3054.6179
3096.3255
3108.3453
3121.4762
3128.7288
3165.4180
3168.9754
3170.3669
3180.7531
3192.0049
3577.3841
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.2547
-1.5479
-1.9269
8.6168
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.2829
-140.9688
-122.7401
25.4954
-9.5178
-1.1956
Report data
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